5-chloro-2-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase编号: 164339
• 分子式: C14H12ClN
• 平均质量: 229.70478
• 单一同位素质量: 229.06582707
• SMILES: C1Cc2c(Nc3c1cccc3)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)Nc1ccccc1CC2
• InChI: InChI=1S/C14H12ClN/c15-12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-4,7-9,16H,5-6H2
• InChIKey: MHUXTOYYIDFXRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC传统名: 5-chloro-2-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• 别名: 3-Chloro-10,11-dihydro-5H-dibenz[b,f]azepine; 3-Chloroiminodibenzyl

登记号

• CAS号: 32943-25-2
• PubChem SID: 162258474
• PubChem CID: 118364

理论计算性质

• Acid pKa: 19.201948
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.580332
• LogD (pH = 7.4): 4.580333
• Log P: 4.580333
• 摩尔折射率: 67.6292 cm^3
• 极化性: 25.72384 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - C366920

3-Chloroiminodibenzyl is a metabolite of Desipramine (D290050) and Clomipramine (C587050).

参考文献

• Borg, D., et al.: Biochem. Pharmacol., 14, 115 (1965)
• El-Demerdash, E., et al.: Toxicol. Lett., 152, 159 (1965)
• Balk Rde, S., et al.: Neurochem. Res., 35, 1761 (1965)
• Cordero, M., et al.: Anticancer Drugs, 21, 932 (1965)